diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate

C24H25NO4 — CID 138963930

IUPACdiethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2CC(c3ccccc3)N(c3ccccc3)[C@H]12
InChIInChI=1S/C24H25NO4/c1-3-28-23(26)20-18-15-19(16-11-7-5-8-12-16)25(17-13-9-6-10-14-17)22(18)21(20)24(27)29-4-2/h5-14,18-19,22H,3-4,15H2,1-2H3/t18-,19?,22-/m0/s1
InChIKeyFXZYDFHVLJUGOU-NOAQKIQUSA-N
MW391.47 g/mol
LogP4.06
Rot. Bonds6

About diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate

diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate (PubChem CID 138963930) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
PubChem CID138963930
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namediethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2CC(c3ccccc3)N(c3ccccc3)[C@H]12
InChIInChI=1S/C24H25NO4/c1-3-28-23(26)20-18-15-19(16-11-7-5-8-12-16)25(17-13-9-6-10-14-17)22(18)21(20)24(27)29-4-2/h5-14,18-19,22H,3-4,15H2,1-2H3/t18-,19?,22-/m0/s1
InChIKeyFXZYDFHVLJUGOU-NOAQKIQUSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The IUPAC name of diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate (CID 138963930) is diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The canonical SMILES for diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H]2CC(c3ccccc3)N(c3ccccc3)[C@H]12.
What is the InChIKey of diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The InChIKey is FXZYDFHVLJUGOU-NOAQKIQUSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-23(26)20-18-15-19(16-11-7-5-8-12-16)25(17-13-9-6-10-14-17)22(18)21(20)24(27)29-4-2/h5-14,18-19,22H,3-4,15H2,1-2H3/t18-,19?,22-/m0/s1.
What are the key properties of diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 138963930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).